1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H17N3OS — CID 934425

IUPAC1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C19H17N3OS/c1-2-13-22-18(16-11-7-4-8-12-16)20-21-19(22)24-14-17(23)15-9-5-3-6-10-15/h2-12H,1,13-14H2
InChIKeyQBTGIQKOPHCCRP-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.11
Rot. Bonds7

About 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 934425) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID934425
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C19H17N3OS/c1-2-13-22-18(16-11-7-4-8-12-16)20-21-19(22)24-14-17(23)15-9-5-3-6-10-15/h2-12H,1,13-14H2
InChIKeyQBTGIQKOPHCCRP-UHFFFAOYSA-N
XLogP4.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 121304408
CID 121304408
CID 121304426
CID 121304426
1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
CID 9360307
1-(9H-fluoren-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1339742
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 650279
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
CID 665272
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270
1-benzoyl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 5069358
2-{[5-(2-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 9422146

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 934425) is 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QBTGIQKOPHCCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-2-13-22-18(16-11-7-4-8-12-16)20-21-19(22)24-14-17(23)15-9-5-3-6-10-15/h2-12H,1,13-14H2.
What are the key properties of 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 335.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 934425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).